3,5-dichloro-4-methylpyridine;2-(3,5-dichloro-4-pyridinyl)-1-(6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-yl)ethanone;methyl 6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate

C41H42Cl4N2O13 — CID 158154664

About 3,5-dichloro-4-methylpyridine;2-(3,5-dichloro-4-pyridinyl)-1-(6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-yl)ethanone;methyl 6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate

3,5-dichloro-4-methylpyridine;2-(3,5-dichloro-4-pyridinyl)-1-(6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-yl)ethanone;methyl 6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate (PubChem CID 158154664) has the molecular formula C41H42Cl4N2O13 and a molecular weight of 912.60 g/mol. Its IUPAC name is 3,5-dichloro-4-methylpyridine;2-(3,5-dichloro-4-pyridinyl)-1-(6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-yl)ethanone;methyl 6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate.

Molecular Properties

• Compound Name: 3,5-dichloro-4-methylpyridine;2-(3,5-dichloro-4-pyridinyl)-1-(6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-yl)ethanone;methyl 6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate
• PubChem CID: 158154664
• Molecular Formula: C41H42Cl4N2O13
• Molecular Weight: 912.60 g/mol
• Exact Mass: 910.14
• IUPAC Name: 3,5-dichloro-4-methylpyridine;2-(3,5-dichloro-4-pyridinyl)-1-(6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-yl)ethanone;methyl 6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate
• SMILES: COC(=O)c1ccc(OC)c2c1OCC1(COCOC1)CO2.COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c2c1OCC1(COCOC1)CO2.Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C20H19Cl2NO6.C15H18O7.C6H5Cl2N/c1-25-17-3-2-12(16(24)4-13-14(21)5-23-6-15(13)22)18-19(17)29-10-20(9-28-18)7-26-11-27-8-20;1-17-11-4-3-10(14(16)18-2)12-13(11)22-8-15(7-21-12)5-19-9-20-6-15;1-4-5(7)2-9-3-6(4)8/h2-3,5-6H,4,7-11H2,1H3;3-4H,5-9H2,1-2H3;2-3H,1H3
• InChIKey: FVNMZNKYJIVONP-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 161.45 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.60
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-methylpyridine;2-(3,5-dichloro-4-pyridinyl)-1-(6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-yl)ethanone;methyl 6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate?

The IUPAC name of 3,5-dichloro-4-methylpyridine;2-(3,5-dichloro-4-pyridinyl)-1-(6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-yl)ethanone;methyl 6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate (CID 158154664) is 3,5-dichloro-4-methylpyridine;2-(3,5-dichloro-4-pyridinyl)-1-(6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-yl)ethanone;methyl 6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate.

What is the SMILES notation for 3,5-dichloro-4-methylpyridine;2-(3,5-dichloro-4-pyridinyl)-1-(6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-yl)ethanone;methyl 6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate?

The canonical SMILES for 3,5-dichloro-4-methylpyridine;2-(3,5-dichloro-4-pyridinyl)-1-(6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-yl)ethanone;methyl 6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate is COC(=O)c1ccc(OC)c2c1OCC1(COCOC1)CO2.COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c2c1OCC1(COCOC1)CO2.Cc1c(Cl)cncc1Cl.

What is the InChIKey of 3,5-dichloro-4-methylpyridine;2-(3,5-dichloro-4-pyridinyl)-1-(6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-yl)ethanone;methyl 6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate?

The InChIKey is FVNMZNKYJIVONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO6.C15H18O7.C6H5Cl2N/c1-25-17-3-2-12(16(24)4-13-14(21)5-23-6-15(13)22)18-19(17)29-10-20(9-28-18)7-26-11-27-8-20;1-17-11-4-3-10(14(16)18-2)12-13(11)22-8-15(7-21-12)5-19-9-20-6-15;1-4-5(7)2-9-3-6(4)8/h2-3,5-6H,4,7-11H2,1H3;3-4H,5-9H2,1-2H3;2-3H,1H3.

What are the key properties of 3,5-dichloro-4-methylpyridine;2-(3,5-dichloro-4-pyridinyl)-1-(6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-yl)ethanone;methyl 6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate?

3,5-dichloro-4-methylpyridine;2-(3,5-dichloro-4-pyridinyl)-1-(6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-yl)ethanone;methyl 6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate has a molecular weight of 912.60 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-methylpyridine;2-(3,5-dichloro-4-pyridinyl)-1-(6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-yl)ethanone;methyl 6'-methoxyspiro[1,3-dioxane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate is sourced from PubChem (CID 158154664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).